Pinned Repositories
afforest
Afforest: A Parallel Connected Components Algorithm
alchemlyb
the simple alchemistry library
alpha
Intraday S&P 500 index dataset creation
AMBER99SB-UCB
anatevka
A distributed blossom algorithm for minimum-weight perfect matching
BAT.py
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.
cuStreamComp
Efficient CUDA Stream Compaction Library
FPT-kVC
GOMC
GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
water_forcefields
Openff xmls and mol2 files for water models commonly used in biological simulations.
GregorySchwing's Repositories
GregorySchwing/afforest
Afforest: A Parallel Connected Components Algorithm
GregorySchwing/GOMC
GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
GregorySchwing/BFSHonestPaths
A repo which augments BFS-honest paths in a MS-BFS M-alternating tree.
GregorySchwing/biobb_amber
Biobb_amber is a BioBB category for AMBER MD package.
GregorySchwing/biobb_wf_amber_md_setup
This tutorials aim to illustrate the process of setting up a simulation system containing a protein, step by step, using the BioExcel Building Blocks library (biobb) wrapping the Ambertools MD package.
GregorySchwing/cxxopts
Lightweight C++ command line option parser
GregorySchwing/DriverFinder
Classify nodes of directed network as dispensable, indispensable, and neutral.
GregorySchwing/epicpatientapp
GregorySchwing/fast_matrix_market
Fast and full-featured Matrix Market I/O library for C++, Python, and R
GregorySchwing/GAsol
Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets
GregorySchwing/gunrock
Programmable CUDA/C++ GPU Graph Analytics
GregorySchwing/L2M
Solving Maximum Weighted Matching on Large Graphs with Deep Reinforcement Learning
GregorySchwing/libmolgrid
Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
GregorySchwing/Matching
Matching in general graphs without blossoms.
GregorySchwing/MatchingInPython
GregorySchwing/MatchingWStealing
A fast work-stealing queue template in C++
GregorySchwing/matchmaker2
http://tda.gatech.edu/software/matchmaker2/index.html
GregorySchwing/MaxMatchingKececioglu
GregorySchwing/ms-bfs-graft
Library version of ms-bfs-graft
GregorySchwing/numml
GregorySchwing/openff-docs
Documentation for the Open Force Field ecosystem
GregorySchwing/Parallel-Vertex-Cover-Algorithms-on-GPUs
GregorySchwing/PaRMAT
Multi-threaded Large-Scale RMAT Graph Generator.
GregorySchwing/ParmEd
Parameter/topology editor and molecular simulator
GregorySchwing/RIZZ
Evaluating 3D-RISM on several benchmarks.
GregorySchwing/sc15-pdfs
Code used by the experimental evaluation in the SC'15 paper 'A work-efficient algorithm for parallel unordered depth-first search'
GregorySchwing/toulouse-road-network-dataset
Python code to generate the Toulouse Road Network dataset introduced in "Image-Conditioned Graph Generation for Road Network Extraction"
GregorySchwing/vmd
GregorySchwing/WolfWater
Wolf parameter estimation along the vapor-liquid coexistence curve
GregorySchwing/workflows